1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea

C19H22N4O3S — CID 59615769

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCOc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)ccn1
InChIInChI=1S/C19H22N4O3S/c1-13-16(6-5-14-7-8-20-17(11-14)25-2)27-19(22-13)23-18(24)21-9-10-26-12-15-3-4-15/h7-8,11,15H,3-4,9-10,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyXJLCEAQXUPZICS-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.80
Rot. Bonds7

About 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea

1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 59615769) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
PubChem CID59615769
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCOc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)ccn1
InChIInChI=1S/C19H22N4O3S/c1-13-16(6-5-14-7-8-20-17(11-14)25-2)27-19(22-13)23-18(24)21-9-10-26-12-15-3-4-15/h7-8,11,15H,3-4,9-10,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyXJLCEAQXUPZICS-UHFFFAOYSA-N
XLogP2.80
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea (CID 59615769) is 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea is COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)ccn1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
The InChIKey is XJLCEAQXUPZICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-13-16(6-5-14-7-8-20-17(11-14)25-2)27-19(22-13)23-18(24)21-9-10-26-12-15-3-4-15/h7-8,11,15H,3-4,9-10,12H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea?
1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 386.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-3-[5-[2-(2-methoxy-4-pyridinyl)ethynyl]-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).